4-[1,5-dihydroxy-6-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-3-methylbutanoic acid

C43H56O16 — CID 73092524

IUPAC4-[1,5-dihydroxy-6-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-3-methylbutanoic acid
SMILESCC1OC(OC2CCC(OC(C)(CC(=O)O)Cc3ccc4c(c3O)C(=O)c3ccc(C5CC(O)C(OC6CCC(O)C(C)O6)C(C)O5)c(O)c3C4=O)OC2C)CCC1O
InChIInChI=1S/C43H56O16/c1-19-27(44)10-13-33(54-19)57-30-12-15-35(56-21(30)3)59-43(5,18-32(47)48)17-23-6-7-25-36(38(23)49)40(51)26-9-8-24(39(50)37(26)41(25)52)31-16-29(46)42(22(4)53-31)58-34-14-11-28(45)20(2)55-34/h6-9,19-22,27-31,33-35,42,44-46,49-50H,10-18H2,1-5H3,(H,47,48)
InChIKeyKKNQZECZFJSPQR-UHFFFAOYSA-N
MW828.90 g/mol
LogP3.94
Rot. Bonds11

About 4-[1,5-dihydroxy-6-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-3-methylbutanoic acid

4-[1,5-dihydroxy-6-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-3-methylbutanoic acid (PubChem CID 73092524) has the molecular formula C43H56O16 and a molecular weight of 828.90 g/mol. Its IUPAC name is 4-[1,5-dihydroxy-6-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[1,5-dihydroxy-6-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-3-methylbutanoic acid
PubChem CID73092524
Molecular FormulaC43H56O16
Molecular Weight828.90 g/mol
Exact Mass828.36
IUPAC Name4-[1,5-dihydroxy-6-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-3-methylbutanoic acid
SMILESCC1OC(OC2CCC(OC(C)(CC(=O)O)Cc3ccc4c(c3O)C(=O)c3ccc(C5CC(O)C(OC6CCC(O)C(C)O6)C(C)O5)c(O)c3C4=O)OC2C)CCC1O
InChIInChI=1S/C43H56O16/c1-19-27(44)10-13-33(54-19)57-30-12-15-35(56-21(30)3)59-43(5,18-32(47)48)17-23-6-7-25-36(38(23)49)40(51)26-9-8-24(39(50)37(26)41(25)52)31-16-29(46)42(22(4)53-31)58-34-14-11-28(45)20(2)55-34/h6-9,19-22,27-31,33-35,42,44-46,49-50H,10-18H2,1-5H3,(H,47,48)
InChIKeyKKNQZECZFJSPQR-UHFFFAOYSA-N
XLogP3.94
TPSA237.20 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.90
LogP ≤ 53.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 4-[1,5-dihydroxy-6-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-3-methylbutanoic acid with MolForge

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Related Compounds

4-[6-(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxybutanoic acid
CID 76513740
(3R)-4-[1,5-dihydroxy-6-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid
CID 102081860
(3R)-4-[6-[(1R,5R,10R,11R,13S)-5,11-dimethyl-6-oxo-2,4,9,12-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-methyl-3-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxybutanoic acid
CID 163194717
(3S)-3-[(2S,5S,6R)-5-amino-6-methyloxan-2-yl]oxy-4-(1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methylbutanoic acid
CID 139588789
2-[1,8-dihydroxy-7-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3,4-dioxonaphthalen-2-yl]acetic acid
CID 74396823
3,8-dihydroxy-9-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 78183248
(3R)-4-[1,5-dihydroxy-6-[(1R,3S,5S,6S,8S,10R,12R,14R)-6-hydroxy-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid
CID 164625281
5,10-dihydroxy-9-[4-hydroxy-6-methyl-5-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-2,4-dihydrotetracene-1,6,11-trione
CID 76513741
4-[6-[3-acetyloxy-2-(carboxymethyl)-5-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxin-7-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid
CID 163151357
(3R)-4-[6-[(1S,3R,5S,8R,10R,12R,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid
CID 162889213
9-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]-4a,8,12b-trihydroxy-3-[(2S,5S,6S)-5-[(2S,5R,6S)-5-[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 10418027
(3R,4aS,12bS)-4a,8,12b-trihydroxy-9-[(2R,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2S,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[(2R,5S,6R)-6-methyl-5-[(2R,6R)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 163046532

Frequently Asked Questions

What is the IUPAC name of 4-[1,5-dihydroxy-6-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-3-methylbutanoic acid?
The IUPAC name of 4-[1,5-dihydroxy-6-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-3-methylbutanoic acid (CID 73092524) is 4-[1,5-dihydroxy-6-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[1,5-dihydroxy-6-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-3-methylbutanoic acid?
The canonical SMILES for 4-[1,5-dihydroxy-6-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-3-methylbutanoic acid is CC1OC(OC2CCC(OC(C)(CC(=O)O)Cc3ccc4c(c3O)C(=O)c3ccc(C5CC(O)C(OC6CCC(O)C(C)O6)C(C)O5)c(O)c3C4=O)OC2C)CCC1O.
What is the InChIKey of 4-[1,5-dihydroxy-6-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-3-methylbutanoic acid?
The InChIKey is KKNQZECZFJSPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56O16/c1-19-27(44)10-13-33(54-19)57-30-12-15-35(56-21(30)3)59-43(5,18-32(47)48)17-23-6-7-25-36(38(23)49)40(51)26-9-8-24(39(50)37(26)41(25)52)31-16-29(46)42(22(4)53-31)58-34-14-11-28(45)20(2)55-34/h6-9,19-22,27-31,33-35,42,44-46,49-50H,10-18H2,1-5H3,(H,47,48).
What are the key properties of 4-[1,5-dihydroxy-6-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-3-methylbutanoic acid?
4-[1,5-dihydroxy-6-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-3-methylbutanoic acid has a molecular weight of 828.90 g/mol, XLogP of 3.94, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,5-dihydroxy-6-[4-hydroxy-5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-3-methylbutanoic acid is sourced from PubChem (CID 73092524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).